(3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one

C19H26N2O3 — CID 135032113

IUPAC(3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCOC[C@@H]1CNC[C@@]2(C3CCC3)[C@@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2O3/c1-23-12-15-10-20-13-19(16-8-5-9-16)17(15)24-18(22)21(19)11-14-6-3-2-4-7-14/h2-4,6-7,15-17,20H,5,8-13H2,1H3/t15-,17+,19+/m0/s1
InChIKeyPUYRPGQSTXZEBH-KVSKMBFKSA-N
MW330.43 g/mol
LogP2.41
Rot. Bonds5

About (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one

(3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 135032113) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID135032113
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCOC[C@@H]1CNC[C@@]2(C3CCC3)[C@@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2O3/c1-23-12-15-10-20-13-19(16-8-5-9-16)17(15)24-18(22)21(19)11-14-6-3-2-4-7-14/h2-4,6-7,15-17,20H,5,8-13H2,1H3/t15-,17+,19+/m0/s1
InChIKeyPUYRPGQSTXZEBH-KVSKMBFKSA-N
XLogP2.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one
CID 59254800
3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 59254801
(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 132942615
(3aR,7R,7aS)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 132942616
(3aS,7R,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 135031457
(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 135032391
N-benzyl-2-(8a-benzyl-3-oxotetrahydro[1,3]oxazolo[3,4-a]pyrazin-7(1H)-yl)acetamide
CID 145934578
3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 11151665
3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one
CID 11301997
Hexahydro-8a-(phenylmethyl)-3H-oxazolo[3,4-a]pyrazin-3-one
CID 22293348
tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate
CID 54407685
3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one
CID 59254762

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The IUPAC name of (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one (CID 135032113) is (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one is COC[C@@H]1CNC[C@@]2(C3CCC3)[C@@H]1OC(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is PUYRPGQSTXZEBH-KVSKMBFKSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-23-12-15-10-20-13-19(16-8-5-9-16)17(15)24-18(22)21(19)11-14-6-3-2-4-7-14/h2-4,6-7,15-17,20H,5,8-13H2,1H3/t15-,17+,19+/m0/s1.
What are the key properties of (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
(3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 135032113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).